logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05890005

 MMsINC code: MMs03431222
Type: Neutral
Formula: C11H13N5O3S
SMILES:   S(C)c1n(c2NC(=NC(=O)c2c1C#N)N)CC(O)CO
InChI:   InChI=1/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19)/t5-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=26.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.323 g/mol  logS: -2.06566  SlogP: -0.418316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131898  Sterimol/B1: 2.2476  Sterimol/B2: 2.78334  Sterimol/B3: 4.73037
  Sterimol/B4: 8.26486  Sterimol/L: 11.6116 
 
 Surface and Volume Properties
  Accessible surface: 488.156  Positive charged surface: 283.01  Negative charged surface: 205.146  Volume: 253.625
  Hydrophobic surface: 162.999  Hydrophilic surface: 325.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.